GENERAL INFO

Title: /38 38_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474725
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H18BIN3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1144.61009442 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4731 6.1824 2.1147 6.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5892 -149.0431 -150.9443 -15.0507 -6.6301 12.2941

JOB |

Energies

Energy Value Units
SCF Done: -1144.61009442 Eh
Zero-point correction 0.322039 Eh
Thermal correction to Energy 0.341837 Eh
Thermal correction to Enthalpy 0.342781 Eh
Thermal correction to Gibbs Free Energy 0.269276 Eh
Sum of electronic and zero-point Energies -1144.288055 Eh
Sum of electronic and thermal Energies -1144.268258 Eh
Sum of electronic and thermal Enthalpies -1144.267314 Eh
Sum of electronic and thermal Free Energies -1144.340819 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4731 6.1824 2.1147 6.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5892 -149.0431 -150.9443 -15.0507 -6.6301 12.2941

JOB |

Energies

Energy Value Units
SCF Done: -1145.51710601 Eh

Energy Value Units
HF -1145.517106 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4522 6.1723 2.1955 6.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2452 -149.0529 -151.7223 -15.2357 -6.8603 12.1506

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